(10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one

C35H48N4O4 — CID 68846587

IUPAC(10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
SMILESC[C@@H]1CCCCCCCOc2cc(cc(-c3ncco3)c2)C(=O)N[C@H]([C@H](O)CNC2(c3cc(C(C)(C)C)ccn3)CC2)C1
InChIInChI=1S/C35H48N4O4/c1-24-10-8-6-5-7-9-16-42-28-20-25(19-26(21-28)33-37-15-17-43-33)32(41)39-29(18-24)30(40)23-38-35(12-13-35)31-22-27(11-14-36-31)34(2,3)4/h11,14-15,17,19-22,24,29-30,38,40H,5-10,12-13,16,18,23H2,1-4H3,(H,39,41)/t24-,29+,30-/m1/s1
InChIKeyVYXLJNHWCRSQIB-NRSKXHDUSA-N
MW588.79 g/mol
LogP6.53
Rot. Bonds6

About (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one

(10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one (PubChem CID 68846587) has the molecular formula C35H48N4O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one.

Molecular Properties

Compound Name(10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
PubChem CID68846587
Molecular FormulaC35H48N4O4
Molecular Weight588.79 g/mol
Exact Mass588.37
IUPAC Name(10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one
SMILESC[C@@H]1CCCCCCCOc2cc(cc(-c3ncco3)c2)C(=O)N[C@H]([C@H](O)CNC2(c3cc(C(C)(C)C)ccn3)CC2)C1
InChIInChI=1S/C35H48N4O4/c1-24-10-8-6-5-7-9-16-42-28-20-25(19-26(21-28)33-37-15-17-43-33)32(41)39-29(18-24)30(40)23-38-35(12-13-35)31-22-27(11-14-36-31)34(2,3)4/h11,14-15,17,19-22,24,29-30,38,40H,5-10,12-13,16,18,23H2,1-4H3,(H,39,41)/t24-,29+,30-/m1/s1
InChIKeyVYXLJNHWCRSQIB-NRSKXHDUSA-N
XLogP6.53
TPSA109.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.79
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
The IUPAC name of (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one (CID 68846587) is (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one.
What is the SMILES notation for (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
The canonical SMILES for (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one is C[C@@H]1CCCCCCCOc2cc(cc(-c3ncco3)c2)C(=O)N[C@H]([C@H](O)CNC2(c3cc(C(C)(C)C)ccn3)CC2)C1.
What is the InChIKey of (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
The InChIKey is VYXLJNHWCRSQIB-NRSKXHDUSA-N. The full InChI is InChI=1S/C35H48N4O4/c1-24-10-8-6-5-7-9-16-42-28-20-25(19-26(21-28)33-37-15-17-43-33)32(41)39-29(18-24)30(40)23-38-35(12-13-35)31-22-27(11-14-36-31)34(2,3)4/h11,14-15,17,19-22,24,29-30,38,40H,5-10,12-13,16,18,23H2,1-4H3,(H,39,41)/t24-,29+,30-/m1/s1.
What are the key properties of (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one?
(10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one has a molecular weight of 588.79 g/mol, XLogP of 6.53, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,12S)-12-[(1R)-2-[[1-(4-tert-butyl-2-pyridinyl)cyclopropyl]amino]-1-hydroxyethyl]-10-methyl-17-(1,3-oxazol-2-yl)-2-oxa-13-azabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-14-one is sourced from PubChem (CID 68846587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).